exercises:2019_conexs_newcastle:ex4
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exercises:2019_conexs_newcastle:ex4 [2019/09/11 03:51] – [Part 2: MD of liquid water] abussy | exercises:2019_conexs_newcastle:ex4 [2019/09/11 13:12] – [Part 2: MD of liquid water] abussy | ||
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&END TOPOLOGY | &END TOPOLOGY | ||
</ | </ | ||
- | where we specify the filename, format, and that we should not divide our atoms into molecules. When you have finished running the above input, try to use the following python script to convolve your spectra with Gaussian functions. Note that you might have to change the parameters at the top of the file to get pleasing results. If a new window with the plot does not open, it is also saved in the current directory as " | + | where we specify the filename, format, and that we should not divide our atoms into molecules. When you have finished running the above input, try to use the following python script to convolve your spectra with Gaussian functions. |
+ | < | ||
+ | module load Anaconda3/ | ||
+ | </ | ||
+ | and then typing | ||
+ | < | ||
+ | python pdos_conv.py | ||
+ | </ | ||
+ | Note that you might have to change the parameters at the top of the file to get pleasing results. If a new window with the plot does not open, it is also saved in the current directory as " | ||
<code - pdos_conv.py> | <code - pdos_conv.py> | ||
import numpy as np | import numpy as np | ||
- | import matplotlib.pyplot as plt | ||
import os | import os | ||
+ | import matplotlib as mpl | ||
+ | mpl.use(' | ||
+ | import matplotlib.pyplot as plt | ||
# Parameters | # Parameters | ||
Line 413: | Line 423: | ||
<code - pdos_conv_md.py> | <code - pdos_conv_md.py> | ||
import numpy as np | import numpy as np | ||
- | import matplotlib.pyplot as plt | ||
import os | import os | ||
+ | import matplotlib as mpl | ||
+ | mpl.use(' | ||
+ | import matplotlib.pyplot as plt | ||
# Parameters | # Parameters |
exercises/2019_conexs_newcastle/ex4.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1